Try beta.chemspider
3-Ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CCOc1cccc(c1)C(=O)NC(=S)Nc2cc(c(cc2Cl)Cl)Cl
InChI=1S/C16H13Cl3N2O2S/c1-2-23-10-5-3-4-9(6-10)15(22)21-16(24)20-14-8-12(18)11(17)7-13(14)19/h3-8H,2H2,1H3,(H2,20,21,22,24)
WBSSHMWWTQUGSO-UHFFFAOYSA-N
CSID:4139085, http://www.chemspider.com/Chemical-Structure.4139085.html (accessed 16:40, Jul 7, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.40 (Adapted Stein & Brown method) Melting Pt (deg C): 232.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-011 (Modified Grain method) Subcooled liquid VP: 2.28E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.02294 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00071481 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.103E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -10.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5603 Biowin2 (Non-Linear Model) : 0.2424 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5207 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2572 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0772 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9546 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.04E-007 Pa (2.28E-009 mm Hg) Log Koa (Koawin est ): 16.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87 Octanol/air (Koa) model: 3.13E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.2955 E-12 cm3/molecule-sec Half-Life = 0.459 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.510 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 923.1 Log Koc: 2.965 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.901 (BCF = 7953) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 1.79E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.572E+008 hours (2.738E+007 days) Half-Life from Model Lake : 7.169E+009 hours (2.987E+008 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00109 11 1000 Water 1.24 4.32e+003 1000 Soil 60.9 8.64e+003 1000 Sediment 37.9 3.89e+004 0 Persistence Time: 1.28e+004 hr
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